N-(6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 573215
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1C
• Canonical SMILES: O=C(Nc1cc2[nH]c(=O)[nH]c2cc1C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N6O2/c1-11-7-15-16(22-18(26)21-15)9-14(11)20-17(25)4-3-12-8-13-10-19-5-2-6-24(13)23-12/h7-9,19H,2-6,10H2,1H3,(H,20,25)(H2,21,22,26)
• InChIKey: GNMOQVAOJSZAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(6-methyl-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.760713
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.051825
• LogD (pH = 7.4): -0.4304001
• Log P: 0.84401035
• 摩尔折射率: 113.7234 cm^3
• 极化性: 36.754063 Å^3
• 极化表面积: 100.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.51
• LOG S: -2.22
• 极化表面积: 107.6 Å^2
• 可自由旋转的化学键: 4